CID 157384202

C115H114BLiN16O35Pd- — CID 157384202

IUPAC—
SMILESCCOC(=O)/C(=C/c1cn(C(=O)OCc2ccccc2)c2ccc(C(=O)OC)cc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2ccc(C(=O)OC)cc12.CCOC(=O)C1Cc2c([nH]c3ccc(C(=O)OC)cc23)C(=O)N1.CCOC(=O)C[N+](=O)[O-].COC(=O)c1ccc2[nH]c3c(c2c1)CC(CO)NC3=O.COC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(c1)c(C=O)cn2C(=O)OCc1ccccc1.[B].[CH3-].[H-].[Li+].[N-]=[N+]=NCC1Cc2c([nH]c3ccc(C(=O)O)cc23)C(=O)N1.[Pd]
InChIInChI=1S/C23H20N2O8.C19H15NO5.C16H16N2O5.C15H18N2O4.C14H14N2O4.C13H11N5O3.C10H9NO2.C4H7NO4.CH3.B.Li.Pd.H/c1-3-32-22(27)20(25(29)30)12-17-13-24(23(28)33-14-15-7-5-4-6-8-15)19-10-9-16(11-18(17)19)21(26)31-2;1-24-18(22)14-7-8-17-16(9-14)15(11-21)10-20(17)19(23)25-12-13-5-3-2-4-6-13;1-3-23-16(21)12-7-10-9-6-8(15(20)22-2)4-5-11(9)17-13(10)14(19)18-12;1-3-21-15(19)12(16)7-10-8-17-13-5-4-9(6-11(10)13)14(18)20-2;1-20-14(19)7-2-3-11-9(4-7)10-5-8(6-17)15-13(18)12(10)16-11;14-18-15-5-7-4-9-8-3-6(13(20)21)1-2-10(8)17-11(9)12(19)16-7;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;1-2-9-4(6)3-5(7)8;;;;;/h4-13H,3,14H2,1-2H3;2-11H,12H2,1H3;4-6,12,17H,3,7H2,1-2H3,(H,18,19);4-6,8,12,17H,3,7,16H2,1-2H3;2-4,8,16-17H,5-6H2,1H3,(H,15,18);1-3,7,17H,4-5H2,(H,16,19)(H,20,21);2-6,11H,1H3;2-3H2,1H3;1H3;;;;/q;;;;;;;;-1;;+1;;-1/b20-12-;;;;;;;;;;;;
InChIKeyQBSGKMQVDJSDHK-YOYAUUAWSA-N
MW2404.43 g/mol
LogP11.17
Rot. Bonds28

About CID 157384202

CID 157384202 (PubChem CID 157384202) has the molecular formula C115H114BLiN16O35Pd- and a molecular weight of 2404.43 g/mol.

Molecular Properties

Compound NameCID 157384202
PubChem CID157384202
Molecular FormulaC115H114BLiN16O35Pd-
Molecular Weight2404.43 g/mol
Exact Mass2402.69
IUPAC Name—
SMILESCCOC(=O)/C(=C/c1cn(C(=O)OCc2ccccc2)c2ccc(C(=O)OC)cc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2ccc(C(=O)OC)cc12.CCOC(=O)C1Cc2c([nH]c3ccc(C(=O)OC)cc23)C(=O)N1.CCOC(=O)C[N+](=O)[O-].COC(=O)c1ccc2[nH]c3c(c2c1)CC(CO)NC3=O.COC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(c1)c(C=O)cn2C(=O)OCc1ccccc1.[B].[CH3-].[H-].[Li+].[N-]=[N+]=NCC1Cc2c([nH]c3ccc(C(=O)O)cc23)C(=O)N1.[Pd]
InChIInChI=1S/C23H20N2O8.C19H15NO5.C16H16N2O5.C15H18N2O4.C14H14N2O4.C13H11N5O3.C10H9NO2.C4H7NO4.CH3.B.Li.Pd.H/c1-3-32-22(27)20(25(29)30)12-17-13-24(23(28)33-14-15-7-5-4-6-8-15)19-10-9-16(11-18(17)19)21(26)31-2;1-24-18(22)14-7-8-17-16(9-14)15(11-21)10-20(17)19(23)25-12-13-5-3-2-4-6-13;1-3-23-16(21)12-7-10-9-6-8(15(20)22-2)4-5-11(9)17-13(10)14(19)18-12;1-3-21-15(19)12(16)7-10-8-17-13-5-4-9(6-11(10)13)14(18)20-2;1-20-14(19)7-2-3-11-9(4-7)10-5-8(6-17)15-13(18)12(10)16-11;14-18-15-5-7-4-9-8-3-6(13(20)21)1-2-10(8)17-11(9)12(19)16-7;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;1-2-9-4(6)3-5(7)8;;;;;/h4-13H,3,14H2,1-2H3;2-11H,12H2,1H3;4-6,12,17H,3,7H2,1-2H3,(H,18,19);4-6,8,12,17H,3,7,16H2,1-2H3;2-4,8,16-17H,5-6H2,1H3,(H,15,18);1-3,7,17H,4-5H2,(H,16,19)(H,20,21);2-6,11H,1H3;2-3H2,1H3;1H3;;;;/q;;;;;;;;-1;;+1;;-1/b20-12-;;;;;;;;;;;;
InChIKeyQBSGKMQVDJSDHK-YOYAUUAWSA-N
XLogP11.17
TPSA727.37 Ų
H-Bond Donors11
H-Bond Acceptors38
Rotatable Bonds28
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002404.43
LogP ≤ 511.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157384202?
The IUPAC name of CID 157384202 (CID 157384202) is not available.
What is the SMILES notation for CID 157384202?
The canonical SMILES for CID 157384202 is CCOC(=O)/C(=C/c1cn(C(=O)OCc2ccccc2)c2ccc(C(=O)OC)cc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2ccc(C(=O)OC)cc12.CCOC(=O)C1Cc2c([nH]c3ccc(C(=O)OC)cc23)C(=O)N1.CCOC(=O)C[N+](=O)[O-].COC(=O)c1ccc2[nH]c3c(c2c1)CC(CO)NC3=O.COC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(c1)c(C=O)cn2C(=O)OCc1ccccc1.[B].[CH3-].[H-].[Li+].[N-]=[N+]=NCC1Cc2c([nH]c3ccc(C(=O)O)cc23)C(=O)N1.[Pd].
What is the InChIKey of CID 157384202?
The InChIKey is QBSGKMQVDJSDHK-YOYAUUAWSA-N. The full InChI is InChI=1S/C23H20N2O8.C19H15NO5.C16H16N2O5.C15H18N2O4.C14H14N2O4.C13H11N5O3.C10H9NO2.C4H7NO4.CH3.B.Li.Pd.H/c1-3-32-22(27)20(25(29)30)12-17-13-24(23(28)33-14-15-7-5-4-6-8-15)19-10-9-16(11-18(17)19)21(26)31-2;1-24-18(22)14-7-8-17-16(9-14)15(11-21)10-20(17)19(23)25-12-13-5-3-2-4-6-13;1-3-23-16(21)12-7-10-9-6-8(15(20)22-2)4-5-11(9)17-13(10)14(19)18-12;1-3-21-15(19)12(16)7-10-8-17-13-5-4-9(6-11(10)13)14(18)20-2;1-20-14(19)7-2-3-11-9(4-7)10-5-8(6-17)15-13(18)12(10)16-11;14-18-15-5-7-4-9-8-3-6(13(20)21)1-2-10(8)17-11(9)12(19)16-7;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;1-2-9-4(6)3-5(7)8;;;;;/h4-13H,3,14H2,1-2H3;2-11H,12H2,1H3;4-6,12,17H,3,7H2,1-2H3,(H,18,19);4-6,8,12,17H,3,7,16H2,1-2H3;2-4,8,16-17H,5-6H2,1H3,(H,15,18);1-3,7,17H,4-5H2,(H,16,19)(H,20,21);2-6,11H,1H3;2-3H2,1H3;1H3;;;;/q;;;;;;;;-1;;+1;;-1/b20-12-;;;;;;;;;;;;.
What are the key properties of CID 157384202?
CID 157384202 has a molecular weight of 2404.43 g/mol, XLogP of 11.17, 28 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157384202 is sourced from PubChem (CID 157384202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).